GENERAL INFO

Title: prosulfuron_CONF411_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227280
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H16F3N5O4S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1854.10408278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8273 -1.0366 -3.3225 3.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3128 -185.5871 -172.5653 -0.8167 -5.4436 6.2420

JOB |

Energies

Energy Value Units
SCF Done: -1854.10408278 Eh
Zero-point correction 0.321798 Eh
Thermal correction to Energy 0.347237 Eh
Thermal correction to Enthalpy 0.348181 Eh
Thermal correction to Gibbs Free Energy 0.263274 Eh
Sum of electronic and zero-point Energies -1853.782285 Eh
Sum of electronic and thermal Energies -1853.756846 Eh
Sum of electronic and thermal Enthalpies -1853.755902 Eh
Sum of electronic and thermal Free Energies -1853.840809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8273 -1.0366 -3.3225 3.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3128 -185.5871 -172.5653 -0.8167 -5.4436 6.2420

JOB |

Energies

Energy Value Units
SCF Done: -1854.10408278 Eh

Energy Value Units
HF -1854.1040828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8273 -1.0366 -3.3225 3.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3128 -185.5871 -172.5653 -0.8167 -5.4436 6.2420

JOB |

Energies

Energy Value Units
SCF Done: -1854.10408278 Eh

Energy Value Units
HF -1854.1040828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8273 -1.0366 -3.3225 3.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3128 -185.5871 -172.5653 -0.8167 -5.4436 6.2420

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1854.25677389 Eh

Energy Value Units
HF -1854.2567739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6308 -0.8232 -3.1768 3.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7630 -183.7930 -171.3535 -0.8341 -5.2608 6.0751

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